1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C29H26F3N3O2 — CID 42742140

IUPAC1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)23-9-4-10-24(19-23)33-28(36)35-18-6-17-34-16-5-11-26(34)27(35)22-12-14-25(15-13-22)37-20-21-7-2-1-3-8-21/h1-5,7-16,19,27H,6,17-18,20H2,(H,33,36)
InChIKeyMYFOCFGCFPTSLB-UHFFFAOYSA-N
MW505.54 g/mol
LogP7.11
Rot. Bonds5

About 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 42742140) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID42742140
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Name1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)23-9-4-10-24(19-23)33-28(36)35-18-6-17-34-16-5-11-26(34)27(35)22-12-14-25(15-13-22)37-20-21-7-2-1-3-8-21/h1-5,7-16,19,27H,6,17-18,20H2,(H,33,36)
InChIKeyMYFOCFGCFPTSLB-UHFFFAOYSA-N
XLogP7.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742144
2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 42742112
(E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one
CID 42742126
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 4568072
2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one
CID 42742118
1-(4-methoxyphenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810890
(1S)-1-propyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711991
(1R)-N-(4-ethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387337
(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3438192
1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3886767
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 42742140) is 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is MYFOCFGCFPTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c30-29(31,32)23-9-4-10-24(19-23)33-28(36)35-18-6-17-34-16-5-11-26(34)27(35)22-12-14-25(15-13-22)37-20-21-7-2-1-3-8-21/h1-5,7-16,19,27H,6,17-18,20H2,(H,33,36).
What are the key properties of 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42742140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).